#------------------------------------------------------------------------------
#$Date: 2022-01-02 10:39:39 +0200 (Sun, 02 Jan 2022) $
#$Revision: 271679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/80/4068059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4068059
loop_
_publ_author_name
'Liang, Lan-Chang'
'Hung, Yu-Ting'
'Huang, Yu-Lun'
'Chien, Pin-Shu'
'Lee, Pei-Ying'
'Chen, Wei-Chen'
_publ_section_title
;
 Divergent Carbonylation Reactivity Preferences of Nickel Complexes
 Containing Amido Pincer Ligands: Migratory Insertion versus Reductive
 Elimination
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              700
_journal_paper_doi               10.1021/om201041z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C38 H43 N Ni O P2, 0.5(C6 H6)'
_chemical_formula_sum            'C41 H46 N Ni O P2'
_chemical_formula_weight         689.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.6130(10)
_cell_angle_beta                 96.7590(10)
_cell_angle_gamma                105.773(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4401(3)
_cell_length_b                   11.1317(3)
_cell_length_c                   16.0117(5)
_cell_measurement_reflns_used    30421
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     1772.43(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25661
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.570
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0942P)²+1.2813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                4992
_reflns_number_total             6486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201041z_si_002.cif
_cod_data_source_block           5863_6b
_cod_depositor_comments
;

2022-01-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C82 H92 N2 Ni2 O2 P4'
_cod_original_formula_weight         1378.88
_cod_original_formula_moiety         'C82 H92 N2 Ni2 O2 P4'
_cod_original_formula_units_Z            1
_cod_database_code               4068059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.69299(4) 0.41585(4) 0.26243(3) 0.02781(19) Uani 1 1 d .
P1 P 0.80059(9) 0.27404(9) 0.28402(6) 0.0286(2) Uani 1 1 d .
P2 P 0.54883(9) 0.52460(9) 0.24264(6) 0.0275(2) Uani 1 1 d .
O1 O 0.8983(3) 0.6057(3) 0.34370(17) 0.0403(7) Uani 1 1 d .
N1 N 0.5301(3) 0.2730(3) 0.2542(2) 0.0308(7) Uani 1 1 d .
C1 C 0.9413(4) 0.2884(4) 0.3684(2) 0.0364(9) Uani 1 1 d .
H1 H 0.9528 0.2047 0.3750 0.044 Uiso 1 1 calc R
C2 C 0.9041(4) 0.3346(4) 0.4511(3) 0.0473(11) Uani 1 1 d .
H2A H 0.8214 0.2787 0.4625 0.071 Uiso 1 1 calc R
H2B H 0.8934 0.4171 0.4464 0.071 Uiso 1 1 calc R
H2C H 0.9741 0.3370 0.4963 0.071 Uiso 1 1 calc R
C3 C 1.0741(4) 0.3737(5) 0.3486(3) 0.0525(12) Uani 1 1 d .
H3A H 1.0954 0.3424 0.2967 0.079 Uiso 1 1 calc R
H3B H 1.1443 0.3754 0.3935 0.079 Uiso 1 1 calc R
H3C H 1.0659 0.4569 0.3432 0.079 Uiso 1 1 calc R
C4 C 0.8499(4) 0.2117(4) 0.1877(3) 0.0398(10) Uani 1 1 d .
H4 H 0.9317 0.2726 0.1760 0.048 Uiso 1 1 calc R
C5 C 0.7401(5) 0.2047(5) 0.1129(3) 0.0558(12) Uani 1 1 d .
H5A H 0.7227 0.2848 0.1095 0.084 Uiso 1 1 calc R
H5B H 0.6593 0.1428 0.1210 0.084 Uiso 1 1 calc R
H5C H 0.7699 0.1820 0.0615 0.084 Uiso 1 1 calc R
C6 C 0.8823(5) 0.0876(4) 0.1964(3) 0.0543(12) Uani 1 1 d .
H6A H 0.9507 0.0957 0.2437 0.082 Uiso 1 1 calc R
H6B H 0.9139 0.0641 0.1459 0.082 Uiso 1 1 calc R
H6C H 0.8029 0.0243 0.2051 0.082 Uiso 1 1 calc R
C7 C 0.6658(4) 0.1488(3) 0.3149(2) 0.0306(8) Uani 1 1 d .
C8 C 0.6826(4) 0.0499(4) 0.3607(3) 0.0377(9) Uani 1 1 d .
H8 H 0.7679 0.0391 0.3730 0.045 Uiso 1 1 calc R
C9 C 0.5742(4) -0.0325(4) 0.3882(3) 0.0436(10) Uani 1 1 d .
H9 H 0.5858 -0.0986 0.4189 0.052 Uiso 1 1 calc R
C10 C 0.4486(4) -0.0150(4) 0.3696(3) 0.0402(10) Uani 1 1 d .
H10 H 0.3755 -0.0702 0.3883 0.048 Uiso 1 1 calc R
C11 C 0.4283(4) 0.0812(4) 0.3243(2) 0.0355(9) Uani 1 1 d .
H11 H 0.3422 0.0902 0.3128 0.043 Uiso 1 1 calc R
C12 C 0.5370(4) 0.1668(3) 0.2950(2) 0.0292(8) Uani 1 1 d .
C13 C 0.4123(3) 0.2816(4) 0.2082(2) 0.0306(8) Uani 1 1 d .
C14 C 0.3074(4) 0.1798(4) 0.1677(2) 0.0370(9) Uani 1 1 d .
H14 H 0.3118 0.0983 0.1739 0.044 Uiso 1 1 calc R
C15 C 0.1984(4) 0.2004(4) 0.1190(3) 0.0440(10) Uani 1 1 d .
H15 H 0.1304 0.1321 0.0928 0.053 Uiso 1 1 calc R
C16 C 0.1877(4) 0.3196(4) 0.1081(3) 0.0437(10) Uani 1 1 d .
H16 H 0.1127 0.3316 0.0759 0.052 Uiso 1 1 calc R
C17 C 0.2905(4) 0.4217(4) 0.1458(2) 0.0365(9) Uani 1 1 d .
H17 H 0.2852 0.5027 0.1384 0.044 Uiso 1 1 calc R
C18 C 0.4012(3) 0.4024(3) 0.1947(2) 0.0290(8) Uani 1 1 d .
C19 C 0.5075(4) 0.5821(3) 0.3415(2) 0.0298(8) Uani 1 1 d .
C20 C 0.3820(4) 0.5994(4) 0.3472(2) 0.0377(9) Uani 1 1 d .
H20 H 0.3174 0.5807 0.2997 0.045 Uiso 1 1 calc R
C21 C 0.3516(4) 0.6434(4) 0.4216(3) 0.0406(10) Uani 1 1 d .
H21 H 0.2669 0.6544 0.4243 0.049 Uiso 1 1 calc R
C22 C 0.4469(4) 0.6715(4) 0.4927(3) 0.0423(10) Uani 1 1 d .
H22 H 0.4268 0.7019 0.5431 0.051 Uiso 1 1 calc R
C23 C 0.5719(4) 0.6542(4) 0.4884(2) 0.0416(10) Uani 1 1 d .
H23 H 0.6358 0.6726 0.5362 0.050 Uiso 1 1 calc R
C24 C 0.6028(4) 0.6096(4) 0.4132(2) 0.0345(9) Uani 1 1 d .
H24 H 0.6873 0.5982 0.4107 0.041 Uiso 1 1 calc R
C25 C 0.5529(3) 0.6509(3) 0.1731(2) 0.0303(8) Uani 1 1 d .
C26 C 0.5369(4) 0.7653(4) 0.1998(3) 0.0387(9) Uani 1 1 d .
H26 H 0.5282 0.7819 0.2560 0.046 Uiso 1 1 calc R
C27 C 0.5338(5) 0.8549(4) 0.1430(3) 0.0485(11) Uani 1 1 d .
H27 H 0.5218 0.9312 0.1611 0.058 Uiso 1 1 calc R
C28 C 0.5482(5) 0.8324(4) 0.0605(3) 0.0503(11) Uani 1 1 d .
H28 H 0.5467 0.8935 0.0229 0.060 Uiso 1 1 calc R
C29 C 0.5652(4) 0.7183(4) 0.0327(3) 0.0423(10) Uani 1 1 d .
H29 H 0.5748 0.7027 -0.0234 0.051 Uiso 1 1 calc R
C30 C 0.5676(4) 0.6283(4) 0.0888(2) 0.0352(9) Uani 1 1 d .
H30 H 0.5791 0.5519 0.0704 0.042 Uiso 1 1 calc R
C31 C 0.8447(4) 0.5568(3) 0.2741(3) 0.0320(8) Uani 1 1 d .
C32 C 0.8933(4) 0.6152(4) 0.1948(2) 0.0340(9) Uani 1 1 d .
H32 H 0.8291 0.5761 0.1450 0.041 Uiso 1 1 calc R
C33 C 0.9160(5) 0.7588(4) 0.2007(3) 0.0517(12) Uani 1 1 d .
H33A H 0.8576 0.7812 0.1561 0.062 Uiso 1 1 calc R
H33B H 0.8954 0.7867 0.2546 0.062 Uiso 1 1 calc R
C34 C 1.0541(5) 0.8176(6) 0.1926(4) 0.0744(16) Uani 1 1 d .
H34 H 1.0872 0.9065 0.2123 0.089 Uiso 1 1 calc R
C35 C 1.1192(5) 0.7375(6) 0.2368(4) 0.0747(17) Uani 1 1 d .
H35A H 1.1063 0.7372 0.2958 0.090 Uiso 1 1 calc R
H35B H 1.2144 0.7584 0.2320 0.090 Uiso 1 1 calc R
C36 C 1.0349(4) 0.6057(5) 0.1827(3) 0.0558(13) Uani 1 1 d .
H36 H 1.0580 0.5294 0.1984 0.067 Uiso 1 1 calc R
C37 C 1.0615(7) 0.6499(7) 0.0948(4) 0.0878(19) Uani 1 1 d .
H37A H 1.1424 0.6324 0.0801 0.105 Uiso 1 1 calc R
H37B H 0.9870 0.6060 0.0526 0.105 Uiso 1 1 calc R
C38 C 1.0768(5) 0.7837(5) 0.0975(3) 0.0633(14) Uani 1 1 d .
H38A H 1.0102 0.8027 0.0567 0.076 Uiso 1 1 calc R
H38B H 1.1657 0.8293 0.0865 0.076 Uiso 1 1 calc R
C39 C 0.9586(6) 0.0529(6) 0.5659(3) 0.0700(16) Uani 1 1 d .
H39 H 0.9290 0.0888 0.6107 0.084 Uiso 1 1 calc R
C40 C 0.8826(5) -0.0623(5) 0.5271(4) 0.0655(14) Uani 1 1 d .
H40 H 0.8031 -0.1040 0.5465 0.079 Uiso 1 1 calc R
C41 C 1.0758(6) 0.1138(5) 0.5390(4) 0.0645(15) Uani 1 1 d .
H41 H 1.1271 0.1905 0.5660 0.077 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C31 Ni1 N1 177.08(15) .
C31 Ni1 P2 94.46(11) .
N1 Ni1 P2 83.55(9) .
C31 Ni1 P1 97.39(11) .
N1 Ni1 P1 84.53(9) .
P2 Ni1 P1 167.98(4) .
C7 P1 C1 103.48(17) .
C7 P1 C4 106.50(18) .
C1 P1 C4 106.13(19) .
C7 P1 Ni1 99.54(12) .
C1 P1 Ni1 124.79(14) .
C4 P1 Ni1 114.20(14) .
C18 P2 C19 106.57(16) .
C18 P2 C25 102.81(17) .
C19 P2 C25 104.91(17) .
C18 P2 Ni1 100.12(12) .
C19 P2 Ni1 112.41(12) .
C25 P2 Ni1 127.77(12) .
C13 N1 C12 122.0(3) .
C13 N1 Ni1 119.1(2) .
C12 N1 Ni1 118.9(2) .
C2 C1 C3 111.2(4) .
C2 C1 P1 108.7(3) .
C3 C1 P1 113.0(3) .
C2 C1 H1 107.9 .
C3 C1 H1 107.9 .
P1 C1 H1 107.9 .
C1 C2 H2A 109.5 .
C1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
C1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C1 C3 H3A 109.5 .
C1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C6 C4 C5 112.1(4) .
C6 C4 P1 113.9(3) .
C5 C4 P1 109.0(3) .
C6 C4 H4 107.2 .
C5 C4 H4 107.2 .
P1 C4 H4 107.2 .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C4 C6 H6A 109.5 .
C4 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C4 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C8 C7 C12 120.7(3) .
C8 C7 P1 125.7(3) .
C12 C7 P1 113.3(3) .
C9 C8 C7 120.8(4) .
C9 C8 H8 119.6 .
C7 C8 H8 119.6 .
C10 C9 C8 118.9(4) .
C10 C9 H9 120.5 .
C8 C9 H9 120.5 .
C11 C10 C9 121.9(4) .
C11 C10 H10 119.0 .
C9 C10 H10 119.0 .
C10 C11 C12 120.6(4) .
C10 C11 H11 119.7 .
C12 C11 H11 119.7 .
N1 C12 C11 125.5(3) .
N1 C12 C7 117.1(3) .
C11 C12 C7 117.2(3) .
N1 C13 C18 117.1(3) .
N1 C13 C14 125.7(4) .
C18 C13 C14 117.0(3) .
C15 C14 C13 120.5(4) .
C15 C14 H14 119.8 .
C13 C14 H14 119.8 .
C16 C15 C14 121.7(4) .
C16 C15 H15 119.2 .
C14 C15 H15 119.2 .
C15 C16 C17 119.1(4) .
C15 C16 H16 120.4 .
C17 C16 H16 120.4 .
C18 C17 C16 119.8(4) .
C18 C17 H17 120.1 .
C16 C17 H17 120.1 .
C17 C18 C13 121.9(3) .
C17 C18 P2 125.4(3) .
C13 C18 P2 112.6(3) .
C20 C19 C24 118.8(3) .
C20 C19 P2 121.3(3) .
C24 C19 P2 119.9(3) .
C21 C20 C19 121.1(4) .
C21 C20 H20 119.4 .
C19 C20 H20 119.4 .
C20 C21 C22 119.9(4) .
C20 C21 H21 120.0 .
C22 C21 H21 120.0 .
C23 C22 C21 119.7(4) .
C23 C22 H22 120.1 .
C21 C22 H22 120.1 .
C22 C23 C24 120.4(4) .
C22 C23 H23 119.8 .
C24 C23 H23 119.8 .
C23 C24 C19 120.0(4) .
C23 C24 H24 120.0 .
C19 C24 H24 120.0 .
C26 C25 C30 119.1(3) .
C26 C25 P2 122.8(3) .
C30 C25 P2 118.1(3) .
C25 C26 C27 120.1(4) .
C25 C26 H26 120.0 .
C27 C26 H26 120.0 .
C28 C27 C26 120.6(4) .
C28 C27 H27 119.7 .
C26 C27 H27 119.7 .
C27 C28 C29 120.0(4) .
C27 C28 H28 120.0 .
C29 C28 H28 120.0 .
C30 C29 C28 119.7(4) .
C30 C29 H29 120.2 .
C28 C29 H29 120.2 .
C29 C30 C25 120.4(4) .
C29 C30 H30 119.8 .
C25 C30 H30 119.8 .
O1 C31 C32 120.1(3) .
O1 C31 Ni1 120.7(3) .
C32 C31 Ni1 119.1(3) .
C31 C32 C36 112.7(3) .
C31 C32 C33 112.3(3) .
C36 C32 C33 101.3(4) .
C31 C32 H32 110.1 .
C36 C32 H32 110.1 .
C33 C32 H32 110.1 .
C34 C33 C32 108.4(4) .
C34 C33 H33A 110.0 .
C32 C33 H33A 110.0 .
C34 C33 H33B 110.0 .
C32 C33 H33B 110.0 .
H33A C33 H33B 108.4 .
C35 C34 C33 101.2(5) .
C35 C34 C38 100.1(5) .
C33 C34 C38 107.7(5) .
C35 C34 H34 115.3 .
C33 C34 H34 115.3 .
C38 C34 H34 115.3 .
C34 C35 C36 97.6(4) .
C34 C35 H35A 112.2 .
C36 C35 H35A 112.2 .
C34 C35 H35B 112.2 .
C36 C35 H35B 112.2 .
H35A C35 H35B 109.8 .
C37 C36 C32 106.8(4) .
C37 C36 C35 96.5(4) .
C32 C36 C35 96.8(4) .
C37 C36 H36 117.6 .
C32 C36 H36 117.6 .
C35 C36 H36 117.6 .
C38 C37 C36 108.3(5) .
C38 C37 H37A 110.0 .
C36 C37 H37A 110.0 .
C38 C37 H37B 110.0 .
C36 C37 H37B 110.0 .
H37A C37 H37B 108.4 .
C37 C38 C34 103.2(4) .
C37 C38 H38A 111.1 .
C34 C38 H38A 111.1 .
C37 C38 H38B 111.1 .
C34 C38 H38B 111.1 .
H38A C38 H38B 109.1 .
C41 C39 C40 120.7(5) .
C41 C39 H39 119.7 .
C40 C39 H39 119.7 .
C41 C40 C39 119.8(5) 2_756
C41 C40 H40 120.1 2_756
C39 C40 H40 120.1 .
C40 C41 C39 119.5(5) 2_756
C40 C41 H41 120.2 2_756
C39 C41 H41 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C31 1.886(4) .
Ni1 N1 1.974(3) .
Ni1 P2 2.1782(10) .
Ni1 P1 2.1899(10) .
P1 C7 1.824(4) .
P1 C1 1.842(4) .
P1 C4 1.846(4) .
P2 C18 1.817(4) .
P2 C19 1.823(4) .
P2 C25 1.828(4) .
O1 C31 1.218(5) .
N1 C13 1.386(5) .
N1 C12 1.391(5) .
C1 C2 1.528(6) .
C1 C3 1.529(6) .
C1 H1 0.9800 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C6 1.518(6) .
C4 C5 1.541(6) .
C4 H4 0.9800 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.389(5) .
C7 C12 1.415(5) .
C8 C9 1.381(6) .
C8 H8 0.9300 .
C9 C10 1.377(6) .
C9 H9 0.9300 .
C10 C11 1.370(6) .
C10 H10 0.9300 .
C11 C12 1.413(5) .
C11 H11 0.9300 .
C13 C18 1.405(5) .
C13 C14 1.412(5) .
C14 C15 1.381(6) .
C14 H14 0.9300 .
C15 C16 1.379(6) .
C15 H15 0.9300 .
C16 C17 1.389(6) .
C16 H16 0.9300 .
C17 C18 1.390(5) .
C17 H17 0.9300 .
C19 C20 1.387(5) .
C19 C24 1.391(5) .
C20 C21 1.372(5) .
C20 H20 0.9300 .
C21 C22 1.384(6) .
C21 H21 0.9300 .
C22 C23 1.378(6) .
C22 H22 0.9300 .
C23 C24 1.387(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.383(5) .
C25 C30 1.395(5) .
C26 C27 1.385(6) .
C26 H26 0.9300 .
C27 C28 1.366(6) .
C27 H27 0.9300 .
C28 C29 1.390(6) .
C28 H28 0.9300 .
C29 C30 1.380(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.530(5) .
C32 C36 1.544(6) .
C32 C33 1.547(6) .
C32 H32 0.9800 .
C33 C34 1.437(7) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.425(8) .
C34 C38 1.611(8) .
C34 H34 0.9800 .
C35 C36 1.637(8) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.543(7) .
C36 H36 0.9800 .
C37 C38 1.452(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C41 1.357(8) .
C39 C40 1.384(8) .
C39 H39 0.9300 .
C40 C41 1.352(8) 2_756
C40 H40 0.9300 .
C41 C40 1.352(8) 2_756
C41 H41 0.9300 .
